3-(4-Nitrophenyl)propionic Acid - ≥98%(HPLC) , CAS No.16642-79-8

CAS: 16642-79-8 Cat. No.: N158949 分子式: C₉H₉NO₄ 分子量: 195.17 EC番号: 672-244-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

p-Nitrohydrozimtsaure | 3-(4-nitrophenyl)propanoic acid | BBL034729 | NSC 99345 | STL426403 | 2-Methoxy-4-(4-morpholinyl)benzenediazoniumtetrachlorozincate(2:1) | NSC99345 | NSC-99345 | Spirostan-2,3-diol, (2alpha,3beta,5alpha,25R)- | Benzenepropanoic aci

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

p-Nitrohydrozimtsaure | 3-(4-nitrophenyl)propanoic acid | BBL034729 | NSC 99345 | STL426403 | 2-Methoxy-4-(4-morpholinyl)benzenediazoniumtetrachlorozincate(2:1) | NSC99345 | NSC-99345 | Spirostan-2,3-diol, (2alpha,3beta,5alpha,25R)- | Benzenepropanoic aci

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

488186329

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488186329

カノニカル・スマイル

C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]

IUPAC Name

3-(4-nitrophenyl)propanoic acid

InChIKey

VZOPVJNBOQOLPN-UHFFFAOYSA-N

INCHI

1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)

異性体SMILES

C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]

分子量

195.17

Reaxy-Rn

2050723

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050723&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

MCF7 (126967 Activities)

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UACC-62 (47335 Activities)

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NCI-H460 (60772 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 融点（°C）: 167 °C
• 分子量: 195.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 16642-79-8, the molecular formula is C9H9NO4, and the molecular weight is 195.17 g/mol. InChIKey VZOPVJNBOQOLPN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.